MMsINC Database Search


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MMsINC code: MMs03149452

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(CCCC)c1ccc(N=Nc2ccc(N)cc2)cc1

InChI:

InChI=1/C16H19N3O/c1-2-3-12-20-16-10-8-15(9-11-16)19-18-14-6-4-13(17)5-7-14/h4-11H,2-3,12,17H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3911 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.09314	SlogP: 4.8631	Reactive groups: 0

Topological Properties
Globularity: 0.00580686	Sterimol/B1: 2.37457	Sterimol/B2: 2.37701	Sterimol/B3: 3.30668
Sterimol/B4: 5.52765	Sterimol/L: 20.0618

Surface and Volume Properties
Accessible surface: 568.088	Positive charged surface: 369.218	Negative charged surface: 198.87	Volume: 280.875
Hydrophobic surface: 477.264	Hydrophilic surface: 90.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.